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Mechanism of A-B intersite charge transfer and negative thermal expansion in A-site-ordered perovskite LaCu3Fe4O12.
- Source :
-
Journal of Applied Physics . May2012, Vol. 111 Issue 10, p103718. 5p. - Publication Year :
- 2012
-
Abstract
- Temperature induced intermetallic charge transfer and negative thermal expansion in compounds hold promise for many applications. Here, we report, by the first-principles calculations, the mechanism behind these effects and the associated electrical and magnetic properties of an A-site-ordered perovskite LaCu3Fe4O12. We find that the sensitive expansion of Cu-O bonds to temperature can trigger a transformation from Cu3+ to Cu2+, which imposes a covalent state transition of B-site Fe from +3 to +3.75. The resultant shrinkage of the Fe-O bonds is demonstrated to play a pivotal role in the volume contraction of the oxide at high temperatures. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 111
- Issue :
- 10
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 76273202
- Full Text :
- https://doi.org/10.1063/1.4721408